N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H20F5N7O3 — CID 134285204

IUPACN-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)CCC2
InChIInChI=1S/C23H20F5N7O3/c1-10-14(18(36)21(38)32-22(8-23(27,28)9-22)13-7-30-34-33-13)12-3-2-6-35(12)17(10)20(37)31-11-4-5-29-16(15(11)24)19(25)26/h4-5,7,19H,2-3,6,8-9H2,1H3,(H,32,38)(H,29,31,37)(H,30,33,34)
InChIKeyZTETUIHLYHMGBX-UHFFFAOYSA-N
MW537.45 g/mol
LogP3.21
Rot. Bonds7

About N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285204) has the molecular formula C23H20F5N7O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285204
Molecular FormulaC23H20F5N7O3
Molecular Weight537.45 g/mol
Exact Mass537.15
IUPAC NameN-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)CCC2
InChIInChI=1S/C23H20F5N7O3/c1-10-14(18(36)21(38)32-22(8-23(27,28)9-22)13-7-30-34-33-13)12-3-2-6-35(12)17(10)20(37)31-11-4-5-29-16(15(11)24)19(25)26/h4-5,7,19H,2-3,6,8-9H2,1H3,(H,32,38)(H,29,31,37)(H,30,33,34)
InChIKeyZTETUIHLYHMGBX-UHFFFAOYSA-N
XLogP3.21
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285204) is N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)CCC2.
What is the InChIKey of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is ZTETUIHLYHMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N7O3/c1-10-14(18(36)21(38)32-22(8-23(27,28)9-22)13-7-30-34-33-13)12-3-2-6-35(12)17(10)20(37)31-11-4-5-29-16(15(11)24)19(25)26/h4-5,7,19H,2-3,6,8-9H2,1H3,(H,32,38)(H,29,31,37)(H,30,33,34).
What are the key properties of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 537.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).